On Mon, Apr 27, 2020 at 12:46 PM Christoph Junghans <[email protected]> wrote: > > On Mon, Apr 27, 2020 at 12:44 PM Salman Bin Kashif <[email protected]> > wrote: > > > > Thank you. Since I am using Spack installation, should I just update the > > votca-csg package? > Well, it is just an issue description, we are still working on the > fix. If you need the relative entropy right now, you will have to use > VOTCA 1.5.1 The issue has been fixed and will be included in votca-1.6.1 until that is released, you can use votca-csg@stable in spack.
Christoph > > Christoph > > > > On Mon, Apr 27, 2020 at 2:36 PM Christoph Junghans <[email protected]> > > wrote: > >> > >> On Mon, Apr 27, 2020 at 8:08 AM Christoph Junghans <[email protected]> > >> wrote: > >> > > >> > On Mon, Apr 27, 2020 at 7:11 AM Christoph Junghans <[email protected]> > >> > wrote: > >> > > > >> > > On Mon, Apr 27, 2020 at 6:54 AM Salman Bin Kashif > >> > > <[email protected]> wrote: > >> > > > > >> > > > Alright. That makes sense. > >> > > > > >> > > > I encountered another an issue in running re tutorial for spce using > >> > > > the default files. The error message suggests: > >> > > > > >> > > > Updating parameters > >> > > > an error occurred: > >> > > > Hessian NOT a positive definite! > >> > > > This can be a result of poor initial guess or ill-suited CG > >> > > > potential settings or poor CG sampling. > >> > > > > >> > > > The potential file to modify will be cg.param.init, right? Or is > >> > > > there something else I may be missing? > >> > > The error message says it all, it could be cg.param.init or you might > >> > > need to run longer iterations. > >> > Ok, I see what you mean now in the spce/re tutorial, let me have a look. > >> https://github.com/votca/csg-tutorials/issues/81 > >> > >> > > >> > Christoph > >> > > > >> > > Christoph > >> > > > > >> > > > > >> > > > > >> > > > > >> > > > On Mon, Apr 27, 2020 at 8:15 AM Christoph Junghans > >> > > > <[email protected]> wrote: > >> > > >> > >> > > >> > >> > > >> > >> > > >> On Mon, Apr 27, 2020, 05:53 Salman Bin Kashif > >> > > >> <[email protected]> wrote: > >> > > >>> > >> > > >>> Maybe this is the command for running CSG potential: > >> > > >>> > >> > > >>> csg_call --options fmatch.xml --ia-name CG-CG --ia-type non-bonded > >> > > >>> convert_potential gromacs --clean input.pot table_CG_CG.xvg # > >> > > >>> calls convert_potential gromacs. Unsampled regions for distances > >> > > >>> smaller than the min value are extrapolated. > >> > > >> > >> > > >> The core function of this command is "convert_potential gromacs", > >> > > >> which will convert "input.pot" (a VOTCA style potential) to > >> > > >> table_CG_CG.xvg (a gromacs style table). > >> > > >> All the other things are just options. > >> > > >> (see "csg_call --help") > >> > > >> > >> > > >> Christoph > >> > > >> > >> > > >>> On Mon, Apr 27, 2020 at 7:49 AM Salman Bin Kashif > >> > > >>> <[email protected]> wrote: > >> > > >>>> > >> > > >>>> Thanks. Sorry for my ignorance as I am new to this package. I am > >> > > >>>> not sure if there is already a script to run simulation with CG > >> > > >>>> potential. > >> > > >>>> > >> > > >>>> If there is not, I am assuming the following can work: > >> > > >>>> > >> > > >>>> Use the mdp file from IBI, and supply the table generated in FM > >> > > >>>> as user defined potential using appropriate GROMACS syntax? > >> > > >>>> > >> > > >>>> > >> > > >>>> > >> > > >>>> On Mon, Apr 27, 2020 at 7:41 AM Christoph Junghans > >> > > >>>> <[email protected]> wrote: > >> > > >>>>> > >> > > >>>>> > >> > > >>>>> > >> > > >>>>> On Mon, Apr 27, 2020 at 05:26 Salman Bin Kashif > >> > > >>>>> <[email protected]> wrote: > >> > > >>>>>> > >> > > >>>>>> Thanks again. In the csg-tutorials force matching, I am not > >> > > >>>>>> sure what tool or file to use to calculate the final RDF. I see > >> > > >>>>>> the CG-CG potential file but not sure where to calculate the > >> > > >>>>>> RDF from. > >> > > >>>>> > >> > > >>>>> You will have to run a course-grained simulation with potential > >> > > >>>>> and calculate the red from that. > >> > > >>>>> > >> > > >>>>>> > >> > > >>>>>> In IBI, a CG-CG dist file is created at each step and that can > >> > > >>>>>> be used to compare RDF with atomistic, right? > >> > > >>>>> > >> > > >>>>> correct! > >> > > >>>>> > >> > > >>>>> You can use the files to run a simulation with the force-matched > >> > > >>>>> potential. > >> > > >>>>> > >> > > >>>>> Christoph > >> > > >>>>>> > >> > > >>>>>> > >> > > >>>>>> On Sun, Apr 26, 2020 at 7:14 PM Christoph Junghans > >> > > >>>>>> <[email protected]> wrote: > >> > > >>>>>>> > >> > > >>>>>>> > >> > > >>>>>>> > >> > > >>>>>>> On Sun, Apr 26, 2020 at 17:00 Christoph Junghans > >> > > >>>>>>> <[email protected]> wrote: > >> > > >>>>>>>> > >> > > >>>>>>>> On Sun, Apr 26, 2020 at 3:51 PM Salman Bin Kashif > >> > > >>>>>>>> <[email protected]> wrote: > >> > > >>>>>>>> > > >> > > >>>>>>>> > Thanks. spack version seems to work fine. > >> > > >>>>>>>> > > >> > > >>>>>>>> > However, I have one more question from the spce ibi > >> > > >>>>>>>> > tutorial. I have run the rus.sh and Extarct_Energies.sh > >> > > >>>>>>>> > from atomistic folder successfully which means that it has > >> > > >>>>>>>> > a reference trajectory.vi > >> > > >>>>>>>> > > >> > > >>>>>>>> > On running the run.sh file the simulation throws an error > >> > > >>>>>>>> > that Group cur-off scheme cannot be used with OpenMP > >> > > >>>>>>>> > threads. > >> > > >>>>>>>> > > >> > > >>>>>>>> > If I set scheme to Verlet, it is asking to change from > >> > > >>>>>>>> > Coulomb-type User and vdw-type user to cut-off or PME > >> > > >>>>>>>> > which might not be right as parameters should be generated > >> > > >>>>>>>> > from tabulated values. > >> > > >>>>>>>> > >> > > >>>>>>>> Ah, I think I know what this is. > >> > > >>>>>>>> > >> > > >>>>>>>> Can you see what gromacs version spack installed? > >> > > >>>>>>>> (spack find -p gromacs) > >> > > >>>>>>>> > >> > > >>>>>>>> If is it 2020 or newer, you will have rebuild votca-csg with > >> > > >>>>>>>> gromacs-2019. > >> > > >>>>>>>> $ spack uninstall votca-csg > >> > > >>>>>>>> $ spack install [email protected] ^[email protected] > >> > > >>>>>>> > >> > > >>>>>>> https://github.com/spack/spack/pull/16315 > >> > > >>>>>>> > >> > > >>>>>>> Should be automatic in spack soon. > >> > > >>>>>>>> > >> > > >>>>>>>> > >> > > >>>>>>>> > >> > > >>>>>>>> Background is that gromacs-2020 has no support for tabulated > >> > > >>>>>>>> interactions (see > >> > > >>>>>>>> https://gitlab.com/gromacs/gromacs/-/issues/1347), > >> > > >>>>>>>> which you need for coarse-graining. Our cmake prints out a > >> > > >>>>>>>> warning, > >> > > >>>>>>>> but spack makes it easy to overlook it. Hopefully tabulated > >> > > >>>>>>>> interactions will be back in gromacs-2021, but it won't hurt > >> > > >>>>>>>> to > >> > > >>>>>>>> comment on the gromacs isse. > >> > > >>>>>>>> > >> > > >>>>>>>> Christoph > >> > > >>>>>>>> > >> > > >>>>>>>> Christoph > >> > > >>>>>>>> > > >> > > >>>>>>>> > I am not sure what is wrong in implementation that it is > >> > > >>>>>>>> > asling for openmp > >> > > >>>>>>>> > > >> > > >>>>>>>> > I have sourced > >> > > >>>>>>>> > > >> > > >>>>>>>> > spack load [email protected] > >> > > >>>>>>>> > spack load [email protected] > >> > > >>>>>>>> > > >> > > >>>>>>>> > > >> > > >>>>>>>> > > >> > > >>>>>>>> > On Sun, Apr 26, 2020 at 5:23 PM Christoph Junghans > >> > > >>>>>>>> > <[email protected]> wrote: > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> On Sun, Apr 26, 2020 at 15:07 Salman Bin Kashif > >> > > >>>>>>>> >> <[email protected]> wrote: > >> > > >>>>>>>> >>> > >> > > >>>>>>>> >>> Ok. I will try reinstalling with second option as > >> > > >>>>>>>> >>> providing path doesn't seem to work. > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> make sure you use the actual location in LD_LIBRARY_PATH > >> > > >>>>>>>> >> if you are using tcsh instead of bash you well need to use > >> > > >>>>>>>> >> setenv instead of the export command. You can also add the > >> > > >>>>>>>> >> path to your VOTRARC. > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> > >> > > >>>>>>>> >>> > >> > > >>>>>>>> >>> Secondly, I has installed votca using spack. But I am not > >> > > >>>>>>>> >>> sure where to source it from. Can you let me know the > >> > > >>>>>>>> >>> probable file location. I can try that first > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> Just run “ spack find -p votca-csg” and it will show the > >> > > >>>>>>>> >> path. > >> > > >>>>>>>> >> > >> > > >>>>>>>> >> Christoph > >> > > >>>>>>>> >>> > >> > > >>>>>>>> >>> > >> > > >>>>>>>> >>> On Sun, Apr 26, 2020 at 4:33 PM Christoph Junghans > >> > > >>>>>>>> >>> <[email protected]> wrote: > >> > > >>>>>>>> >>>> > >> > > >>>>>>>> >>>> On Sun, Apr 26, 2020 at 2:20 PM Salman Bin Kashif > >> > > >>>>>>>> >>>> <[email protected]> wrote: > >> > > >>>>>>>> >>>> > > >> > > >>>>>>>> >>>> > I am getting an error on running csg map > >> > > >>>>>>>> >>>> > > >> > > >>>>>>>> >>>> > csg_map: error while loading shared libraries: > >> > > >>>>>>>> >>>> > libboost_program_options.so.1.55.0: cannot open shared > >> > > >>>>>>>> >>>> > object file: No such file or directory > >> > > >>>>>>>> >>>> > > >> > > >>>>>>>> >>>> > I have installed a boost version manually in the > >> > > >>>>>>>> >>>> > folder /home/sbinkas/ > >> > > >>>>>>>> >>>> Try to add the path where > >> > > >>>>>>>> >>>> libboost_program_options.so.1.55.0.so lives > >> > > >>>>>>>> >>>> to your LD_LIBRARY_PATH, e.g. > >> > > >>>>>>>> >>>> export > >> > > >>>>>>>> >>>> LD_LIBRARY_PATH="/home/sbinkas/boost/lib64:${LD_LIBRARY_PATH}" > >> > > >>>>>>>> >>>> (you might want to add that line to your ~/.bashrc, so > >> > > >>>>>>>> >>>> you don't have > >> > > >>>>>>>> >>>> to do it each time you login. > >> > > >>>>>>>> >>>> > >> > > >>>>>>>> >>>> Alternatively, you can build VOTCA with > >> > > >>>>>>>> >>>> -DENABLE_RPATH_INJECT=ON. > >> > > >>>>>>>> >>>> > >> > > >>>>>>>> >>>> Christoph > >> > > >>>>>>>> >>>> > > >> > > >>>>>>>> >>>> > I have sourced VOTCARC.bash > >> > > >>>>>>>> >>>> > > >> > > >>>>>>>> >>>> > On Sat, Apr 25, 2020 at 6:57 PM Christoph Junghans > >> > > >>>>>>>> >>>> > <[email protected]> wrote: > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >> On Sat, Apr 25, 2020 at 16:49 Salman Bin Kashif > >> > > >>>>>>>> >>>> >> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> Hey Christoph, > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> Installing a different version of boost as well as > >> > > >>>>>>>> >>>> >>> hd5 seemed to have worked in eliminating erorr (hd5 > >> > > >>>>>>>> >>>> >>> associated error showed up later). The software got > >> > > >>>>>>>> >>>> >>> installed till final step (make install) without > >> > > >>>>>>>> >>>> >>> throwing any fatal error precisely at the same point > >> > > >>>>>>>> >>>> >>> when your message was received. Would you recommend > >> > > >>>>>>>> >>>> >>> spack option right away or if the current > >> > > >>>>>>>> >>>> >>> installation throw errors during running the > >> > > >>>>>>>> >>>> >>> tutorials? > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> I would like to note one thing: > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> In navigating to csg, git checkout > >> > > >>>>>>>> >>>> >>> for/stable/fftw_fix was not being shown as available > >> > > >>>>>>>> >>>> >>> options. Available options were master, stable and > >> > > >>>>>>>> >>>> >>> various versions. I then noticed that you made > >> > > >>>>>>>> >>>> >>> changes in the tools folder from the pull link you > >> > > >>>>>>>> >>>> >>> sent. I hence tried git checkout fpr/stable/fftw_fix > >> > > >>>>>>>> >>>> >>> and it took me to a different branch, and I also > >> > > >>>>>>>> >>>> >>> manually checked for the changes in the modules you > >> > > >>>>>>>> >>>> >>> mentioned. Hence, it looks like the changes have to > >> > > >>>>>>>> >>>> >>> be made in the tools folder. Still, I want to > >> > > >>>>>>>> >>>> >>> confirm this change with you to make sure that it > >> > > >>>>>>>> >>>> >>> doesn't come to bite me later. > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >> Not sure what happened here, but don’t worrying it > >> > > >>>>>>>> >>>> >> will be part of stable soon! And if the build worked > >> > > >>>>>>>> >>>> >> you should be good to go, FFTW is only used for > >> > > >>>>>>>> >>>> >> calculate correlation functions, if you build without > >> > > >>>>>>>> >>>> >> it you get a slightly slower version from Eigen3. > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> I have another question: > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> Which file would we need to source for loading > >> > > >>>>>>>> >>>> >>> VOTCA, like GMXRC of Gromacs. Or would we need to do > >> > > >>>>>>>> >>>> >>> something else to make use of VOTCA functions. > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >> You need to source GMXRC and VOTCARC. > >> > > >>>>>>>> >>>> >> > >> > > >>>>>>>> >>>> >> Christoph > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> Thanks again for helping me out. > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> > >> > > >>>>>>>> >>>> >>> On Sat, Apr 25, 2020 at 6:31 PM Christoph Junghans > >> > > >>>>>>>> >>>> >>> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>> > >> > > >>>>>>>> >>>> >>>> > >> > > >>>>>>>> >>>> >>>> > >> > > >>>>>>>> >>>> >>>> On Sat, Apr 25, 2020 at 15:36 Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>> > >> > > >>>>>>>> >>>> >>>>> Thanks. The version I had installed manually or > >> > > >>>>>>>> >>>> >>>>> one available in my cluster doesn't seem to work. > >> > > >>>>>>>> >>>> >>>>> Would you suggest any specific boost installation? > >> > > >>>>>>>> >>>> >>>> > >> > > >>>>>>>> >>>> >>>> Try to install votca and its deps with Spack: > >> > > >>>>>>>> >>>> >>>> https://github.com/votca/votca/blob/master/share/doc/INSTALL.md#spack > >> > > >>>>>>>> >>>> >>>> > >> > > >>>>>>>> >>>> >>>> Christoph > >> > > >>>>>>>> >>>> >>>> > >> > > >>>>>>>> >>>> >>>>> > >> > > >>>>>>>> >>>> >>>>> On Sat, Apr 25, 2020 at 4:58 PM Christoph Junghans > >> > > >>>>>>>> >>>> >>>>> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> On Sat, Apr 25, 2020 at 2:03 PM Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>>>> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > Thank you. I tried the seI guess there may be > >> > > >>>>>>>> >>>> >>>>>> > another issue. I used the following command: > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > cmake -DBUILD_CSGAPPS=ON > >> > > >>>>>>>> >>>> >>>>>> > -DCMAKE_INSTALL_PREFIX=${prefix} -DWITH_GMX=ON > >> > > >>>>>>>> >>>> >>>>>> > -DGROMACS_INCLUDE_DIR=/home/sbinkas/software/gromacs-2018.3/include > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so > >> > > >>>>>>>> >>>> >>>>>> > -DCMAKE_DISABLE_FIND_PACKAGE_FFTW3=ON > >> > > >>>>>>>> >>>> >>>>>> > -DCMAKE_PREFIX_PATH=/home/sbinkas/software .. > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > cmake command runs fine. > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > make -j5 throws the error > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > Error looks like: > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > ../libtools/libvotca_tools.so.6: undefined > >> > > >>>>>>>> >>>> >>>>>> > reference to > >> > > >>>>>>>> >>>> >>>>>> > `boost::program_options::option_description::format_name[abi:cxx11][ > >> > > >>>>>>>> >>>> >>>>>> > 66%] Built target votca_csg > >> > > >>>>>>>> >>>> >>>>>> This error means your boost was compiled with a > >> > > >>>>>>>> >>>> >>>>>> different compiler and > >> > > >>>>>>>> >>>> >>>>>> possibly has no C++-11 support enabled. > >> > > >>>>>>>> >>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> Christoph > >> > > >>>>>>>> >>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> > make: *** [all] Error 2 > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > Am I missing something? > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > In the meanwhile, I will try with option 1. > >> > > >>>>>>>> >>>> >>>>>> > > >> > > >>>>>>>> >>>> >>>>>> > On Sat, Apr 25, 2020 at 3:46 PM Salman Bin > >> > > >>>>>>>> >>>> >>>>>> > Kashif <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >> Thanks so much. I wiil try using the disable > >> > > >>>>>>>> >>>> >>>>>> >> package option first. > >> > > >>>>>>>> >>>> >>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >> On Sat, Apr 25, 2020 at 2:09 PM Salman Bin > >> > > >>>>>>>> >>>> >>>>>> >> Kashif <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> Following is the output of make VERBOSE-1 > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> [sbinkas@node0170 build]$ make VERBOSE=1 > >> > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake > >> > > >>>>>>>> >>>> >>>>>> >>> -H/home/sbinkas/software/votca > >> > > >>>>>>>> >>>> >>>>>> >>> -B/home/sbinkas/software/votca/build > >> > > >>>>>>>> >>>> >>>>>> >>> --check-build-system > >> > > >>>>>>>> >>>> >>>>>> >>> CMakeFiles/Makefile.cmake 0 > >> > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E > >> > > >>>>>>>> >>>> >>>>>> >>> cmake_progress_start > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/CMakeFiles > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/CMakeFiles/progress.marks > >> > > >>>>>>>> >>>> >>>>>> >>> make -f CMakeFiles/Makefile2 all > >> > > >>>>>>>> >>>> >>>>>> >>> make[1]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/depend > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > >> > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E > >> > > >>>>>>>> >>>> >>>>>> >>> cmake_depends "Unix Makefiles" > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/share/man > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/share/man > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/share/man/CMakeFiles/votca_tools_manpages.dir/DependInfo.cmake > >> > > >>>>>>>> >>>> >>>>>> >>> --color= > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Nothing to be done for > >> > > >>>>>>>> >>>> >>>>>> >>> `tools/share/man/CMakeFiles/votca_tools_manpages.dir/build'. > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> [ 0%] Built target votca_tools_manpages > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/depend > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > >> > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E > >> > > >>>>>>>> >>>> >>>>>> >>> cmake_depends "Unix Makefiles" > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/libtools > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/gitversion.dir/DependInfo.cmake > >> > > >>>>>>>> >>>> >>>>>> >>> --color= > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> cd > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools > >> > > >>>>>>>> >>>> >>>>>> >>> && /software/cmake/3.10.0/bin/cmake > >> > > >>>>>>>> >>>> >>>>>> >>> -DTOP_SOURCE_DIR="/home/sbinkas/software/votca" > >> > > >>>>>>>> >>>> >>>>>> >>> -DGIT_EXECUTABLE="/bin/git" -P > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/CMakeModules/gitversion.cmake > >> > > >>>>>>>> >>>> >>>>>> >>> Current git revision is 98e27cd > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> [ 0%] Built target gitversion > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/depend > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > >> > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E > >> > > >>>>>>>> >>>> >>>>>> >>> cmake_depends "Unix Makefiles" > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/libtools > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/votca_tools.dir/DependInfo.cmake > >> > > >>>>>>>> >>>> >>>>>> >>> --color= > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Nothing to be done for > >> > > >>>>>>>> >>>> >>>>>> >>> `tools/src/libtools/CMakeFiles/votca_tools.dir/build'. > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> [ 27%] Built target votca_tools > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/depend > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > >> > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E > >> > > >>>>>>>> >>>> >>>>>> >>> cmake_depends "Unix Makefiles" > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools/CMakeFiles/votca_property.dir/DependInfo.cmake > >> > > >>>>>>>> >>>> >>>>>> >>> --color= > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make -f > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build.make > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> [ 28%] Building CXX object > >> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o > >> > > >>>>>>>> >>>> >>>>>> >>> cd > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools > >> > > >>>>>>>> >>>> >>>>>> >>> && /software/gcc/5.4.0/bin/g++ > >> > > >>>>>>>> >>>> >>>>>> >>> -I/home/sbinkas/software/votca/tools/include > >> > > >>>>>>>> >>>> >>>>>> >>> -I/home/sbinkas/software/votca/build/tools/include > >> > > >>>>>>>> >>>> >>>>>> >>> -isystem > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/include/eigen3 -Wall > >> > > >>>>>>>> >>>> >>>>>> >>> -Wextra -Wpedantic -Wshadow -Wconversion -O3 > >> > > >>>>>>>> >>>> >>>>>> >>> -DNDEBUG -std=c++14 -o > >> > > >>>>>>>> >>>> >>>>>> >>> CMakeFiles/votca_property.dir/votca_property.cc.o > >> > > >>>>>>>> >>>> >>>>>> >>> -c > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc > >> > > >>>>>>>> >>>> >>>>>> >>> In file included from > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/eigen.h:52:0, > >> > > >>>>>>>> >>>> >>>>>> >>> from > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/property.h:21, > >> > > >>>>>>>> >>>> >>>>>> >>> from > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/application.h:21, > >> > > >>>>>>>> >>>> >>>>>> >>> from > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc:22: > >> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: > >> > > >>>>>>>> >>>> >>>>>> >>> fatal error: fftw3.h: No such file or > >> > > >>>>>>>> >>>> >>>>>> >>> directory > >> > > >>>>>>>> >>>> >>>>>> >>> compilation terminated. > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: *** > >> > > >>>>>>>> >>>> >>>>>> >>> [tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o] > >> > > >>>>>>>> >>>> >>>>>> >>> Error 1 > >> > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make[1]: *** > >> > > >>>>>>>> >>>> >>>>>> >>> [tools/src/tools/CMakeFiles/votca_property.dir/all] > >> > > >>>>>>>> >>>> >>>>>> >>> Error 2 > >> > > >>>>>>>> >>>> >>>>>> >>> make[1]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > >> > > >>>>>>>> >>>> >>>>>> >>> make: *** [all] Error 2 > >> > > >>>>>>>> >>>> >>>>>> >>> > >> > > >>>>>>>> >>>> >>>>>> >>> On Sat, Apr 25, 2020 at 1:59 PM Christoph > >> > > >>>>>>>> >>>> >>>>>> >>> Junghans <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>> On Sat, Apr 25, 2020 at 11:45 Salman Bin > >> > > >>>>>>>> >>>> >>>>>> >>>> Kashif <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>> I have attached the printed output from > >> > > >>>>>>>> >>>> >>>>>> >>>>> cmake command herewith > >> > > >>>>>>>> >>>> >>>>>> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>> thanks, please do me a favor and also attach > >> > > >>>>>>>> >>>> >>>>>> >>>> the output of “make VERBOSE=1”. > >> > > >>>>>>>> >>>> >>>>>> >>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>> On Sat, Apr 25, 2020 at 1:41 PM Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>> Junghans <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> On Sat, Apr 25, 2020 at 11:25 Salman Bin > >> > > >>>>>>>> >>>> >>>>>> >>>>>> Kashif <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> Thank you. That works too. Next error was > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> encountered in make -j5 command. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> fatal error: fftw3.h: No such file or > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> directory > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> it seems the fftw3 dev package is missing! > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> Can you post the output of your CMake > >> > > >>>>>>>> >>>> >>>>>> >>>>>> execution, what fftw3 found? > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> I didn't find fftw.h in the entire eigen > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> folder though. I am not sure which path > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> should I provide then. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> On Sat, Apr 25, 2020 at 1:03 PM Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> Junghans <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> On Sat, Apr 25, 2020 at 10:52 AM Salman > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> Bin Kashif <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Thank you. This suggestion works. The > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > cmake command did not throw any fatal > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > error this time. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > However, I would like to discuss some > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > caveats: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > 1. Would TXT2TAGS not being found be > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > an issue in later steps? Like when > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > running the simulation? It does > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > suggest optional. But I assume it may > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > be used for generating xml files > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > during run. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> txt2tags is only used to build the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> manpage (documentation), so no issue > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> here. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > 2. Warning with run time library: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Cannot generate a safe runtime > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > search path for target votca_tools > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > because > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > files in some directories may > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > conflict with libraries in implicit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > directories: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > runtime library [libexpat.so.1] in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /usr/lib64 may be hidden by files in: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> This error basically means there are two > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> libexpat in your LD_LIBRARY_PATH. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> You tell CMake to explicitly use the one > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> /home/sbinkas/software/lib by add > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> -DCMAKE_PREFIX_PATH=/home/sbinkas/software. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > I kind of get where is it coming from. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > This /home/sbinkas/software/lib got > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > added while installing one of the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > dependencies. I don't remember which > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > one to be exact, but possibly it was > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > from eigen3. So a conflict may have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > arisen. Should I worry about it? > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Again, I very much appreciate your > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > help. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -Salman > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Output: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > - The following OPTIONAL packages have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > been found: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Git > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * FFTW3 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * UnixCommands > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * PkgConfig > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * HDF5 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Doxygen > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- The following REQUIRED packages > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > have been found: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * EXPAT > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Threads > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Boost (required version >= 1.53.0) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Eigen3 (required version >= 3.3.0) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * GROMACS (required version >= 2016) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- The following OPTIONAL packages > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > have not been found: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * MKL > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * TXT2TAGS > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * CLANG_FORMAT (required version >= > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > 7.0.1) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- Configuring done > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > CMake Warning at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > tools/src/libtools/CMakeLists.txt:5 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > (add_library): > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Cannot generate a safe runtime > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > search path for target votca_tools > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > because > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > files in some directories may > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > conflict with libraries in implicit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > directories: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > runtime library [libexpat.so.1] in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /usr/lib64 may be hidden by files in: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Some of these libraries may not be > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > found correctly. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- Generating done > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- Build files have been written to: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/votca/build > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > On Sat, Apr 25, 2020 at 12:31 PM > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> On Sat, Apr 25, 2020 at 10:26 AM > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > This is the error associated with > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > libgromacs: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > gmake[1]: *** No rule to make > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > target > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > `/home/sbinkas/gromacs/lib/libgromacs.so', > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > needed by `cmTC_b3327 '. Stop. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > 101 gmake[1]: Leaving directory > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > `/home/sbinkas/software/votca/build/CMakeFiles/CMakeTmp' > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > 102 gmake: *** [cmTC_b3327/fast] > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > Error 2 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> In the CMake output it says, it is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> using > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> but now it > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> is looking for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> `/home/sbinkas/gromacs/lib/libgromacs.so, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> you might want to help CMake > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> by setting > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > On Sat, Apr 25, 2020 at 12:12 PM > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> On Sat, Apr 25, 2020 at 8:53 AM > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Thanks very much for being > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > patient with me. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > I had installed eigen3 easier > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > which incidentally happen to be > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > from the same source you pointed > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > out. Eigen is being read > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > properly I assume. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Found Eigen3: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/eigen-eigen-67e894c6cd8f/build_dir > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > However, there are two more > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > issues: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Could NOT find TXT2TAGS > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > (missing: TXT2TAGS_EXECUTABLE) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > txt2tags not found, help cmake > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > to find it by setting > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > TXT2TAGS_EXECUTABLE > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > I have provided the path to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > executable txt2tags file in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/software/txt2tags-2.6/txt2tags > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > but it still is not fould. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > However, the error was not fatal > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > due to it. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Don't worry this one is optional. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > The error was fatal due to not > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > having been able to read c++ > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > version in gromacs library. It > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > is reaching to the libgromacs.so > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > file though. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > The error message is as follows: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > - not found > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > CMake Error at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > csg/CMakeModules/FindGROMACS.cmake:57 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > (message): > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Could not find a suitable > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > gromacs library. gmx_version is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > not defined in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > the gromacs library, that is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > very very strange, take a look > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > at the error > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > message in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > find out what was going wrong. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > This most likely means that > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > your gromacs > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > version is too old, we need at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > least gromacs 2016! > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > My version is 2018.3 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > I have used this command for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > cmake: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > cmake -DBUILD_CSGAPPS=ON > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -DCMAKE_INSTALL_PREFIX=${prefix} > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -DWITH_GMX=ON .. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Providing the path to include > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > directory and library also makes > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > no difference. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > However, I would note a caveat. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > The gromacs version I installed > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > manually on cluster was > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > installed with -DGMX_MPI=OFF. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > But, the dependencies > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > requirement suggests > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > gromacs-openmpi. Can that be a > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > reason? > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Votca needs a non-mpi version, so > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> that should be fine. You only need > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> gromacs with mpi at runtime to do > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> parallel simulations. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Have a look at the end of > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> to see > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> what is wrong with your libgromacs. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > PS: I am talking about > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > installation on cluster now. On > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > local machine Votca package got > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > installed using apt-get but as > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > expected, the simulations were > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > super slow. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Usually you can speed up the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> gromacs simulation part by running > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> on all cores. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Thanks for all your help again. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > On Sat, Apr 25, 2020 at 9:41 AM > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> On Sat, Apr 25, 2020 at 7:15 AM > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Okay. I will install a newer > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > version manually and apt-get > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > consider the 3.3-beta1 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > version to be the latest. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> That might help: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> https://askubuntu.com/questions/1068232/how-to-update-libeigen3-to-version-3-3-on-16-04-xenial > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > My linux version is: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Ubuntu 16.04.4 LTS > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Hmm, as the name suggests that > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Ubuntu is from 2016 and we will > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> only > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> support the latest LTS version, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> which currently is 18.04 (until > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> later > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> this month when 20.04 LTS is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> released). We just don't have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> manpower to support anything > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> but the latest versions of most > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Linux > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> distributions. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Plus, the gromacs version in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> 16.04 might be also too old to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> be used > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> with VOTCA-1.6. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > On Sat, Apr 25, 2020 at 9:10 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > AM Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> On Fri, Apr 24, 2020 at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> 10:07 PM Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > Thanks again for answering > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > my questions. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > "What version do you have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > installed?" > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > For eigen3, I have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > installed the version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > libeigen3-dev which is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > mentioned in the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > dependencies section. The > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > version information for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > eigen3 is as follows: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > libeigen3-dev is already > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > the newest version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > (3.3~beta1-2) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Yes, and 3.3-beta1 is older > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> than 3.3.0, so you need a > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> newer version of eigen3. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> What Linux distribution are > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> you using? > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > -Salman > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > On Sat, Apr 25, 2020 at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > 12:00 AM Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > <[email protected]> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> On Fri, Apr 24, 2020, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> 21:00 Salman Bin Kashif > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> <[email protected]> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Thank you, Christoph. I > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> now tried installing v > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> 1.6. I am trying on > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> local machine for now > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> since it is easier to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> install all the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> dependencies. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Initially, my cmake > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> version was old which > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> was 3.5.1 and on > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> installing votca it was > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> throwing an error that > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> minimum 3.10 version is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> required for cmake. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Hence I manually > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> installed cmake version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> 3.16.5 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> I verified cmake > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> installation by checking > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> the cmake --version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> However, on installing > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> the votca back I got the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> following error: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Could not find a > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> configuration file for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> package "Eigen3" that is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> compatible > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> with requested version > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> "3.3.0". > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> The following > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> configuration files were > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> considered but not > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> accepted: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> /usr/lib/cmake/eigen3/Eigen3Config.cmake, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> version: unknown > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> This error means the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Eigen3 you have installed > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> is too old. Eigen-3.3.0 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> got released back in Nov. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> 2016, so that isn't very > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> new either. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> What version do you have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> installed? > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Would I have to install > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> specific cmake version? > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> On Fri, Apr 24, 2020 at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> 9:10 PM Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> <[email protected]> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Votca-1.4.1 was > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> released back in Sept. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> 2017 and we don't really > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> support such old > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> versions anymore. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> If you don't have a > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> strong reason to use > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> v1.4.1 try to use > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Votca-1.6. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> see > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://github.com/votca/votca/blob/master/README.md > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> On Fri, Apr 24, 2020 at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> 6:59 PM Salman Bin > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Kashif > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> <[email protected]> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> wrote: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > I am trying to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Install Votca on > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > cluster. In have > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > loaded the required > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > modules there. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > However, I am getting > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > an error in terms of > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > finding the package.I > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > used the following > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > command: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > cmake > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DCMAKE_INSTALL_PREFIX=${prefix} > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DWITH_FFTW=OFF > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DWITH_SQLITE3=OFF .. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > The error message I > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > get is: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 1.53.0 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > following Boost > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > libraries: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- system > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > module 'gsl' > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- package 'gsl' > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > not found > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find GSL > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (missing: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > GSL_LIBRARY > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > GSL_INCLUDE_DIR) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Intel(R) MKL could > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > not be found. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > OPTIONAL packages > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > have been found: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * PkgConfig > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * EXPAT > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Doxygen > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > REQUIRED packages > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > have been found: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Threads > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Boost (required > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > version >= 1.39.0) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > OPTIONAL packages > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > have not been found: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * GSL > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * MKL > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > TXT2TAGS (missing: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > TXT2TAGS_EXECUTABLE) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > txt2tags not found, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > help cmake to find it > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > by setting > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > TXT2TAGS_EXECUTABLE > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 1.53.0 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > following Boost > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > libraries: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- system > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > module > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 'libvotca_tools' > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- package > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 'libvotca_tools' not > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > found > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > CMake Error at > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:108 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (message): > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Could NOT find > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > SQLITE3 (missing: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > SQLITE3_INCLUDE_DIR) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Call Stack (most > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > recent call first): > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:315 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (_FPHSA_FAILURE_MESSAGE) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindSQLITE3.cmake:34 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package_handle_standard_args) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindVOTCA_TOOLS.cmake:32 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeLists.txt:83 > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package) > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Usually > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> WITH_SQLITE3=OFF should > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> disable the search for > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> sqlite3, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> something funky is > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> going on here as L32 in > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> v1.4.1 isn't actually > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> checking for sqlite3: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://github.com/votca/csg/blob/v1.4.1/CMakeModules/FindVOTCA_CSG.cmake > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Please check you are > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> using the correct > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> version of csg. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Christoph > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Configuring > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > incomplete, errors > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > occurred! > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > See also > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "/home/sbinkas/votca/build/CMakeFiles/CMakeOutput.log". > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > See also > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "/home/sbinkas/votca/build/CMakeFiles/CMakeError.log". > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > You received this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > message because you > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > are subscribed to the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > To unsubscribe from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > this group and stop > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > receiving emails from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > it, send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > To view this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > discussion on the web > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > https://groups.google.com/d/msgid/votca/187cdc4c-6526-4716-8532-d60341aec7a1%40googlegroups.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Web: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> You received this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> message because you are > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> subscribed to the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> To unsubscribe from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> this group and stop > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> receiving emails from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> it, send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> To view this discussion > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://groups.google.com/d/msgid/votca/CAHG27e5T9%2BYxURMfUrr8nVyERKqD1yMGGRMONw09eNeUggHNew%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> You received this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> message because you are > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> subscribed to the Google > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Groups "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> To unsubscribe from this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> group and stop receiving > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> emails from it, send an > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> To view this discussion > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> https://groups.google.com/d/msgid/votca/CAFwyQHy-N%3DpNKX4tQ-KXSU6Aghh23Af%2Bg_M1pJiAB8KsQAi-UQ%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> You received this message > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> because you are > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> subscribed to the Google > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Groups "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> To unsubscribe from this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> group and stop receiving > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> emails from it, send an > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> To view this discussion > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e4RwoWm-NDRSYAZPzycT%3DKAoOnK-HZ8JYVCC0Ej5X_%2BEA%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > You received this message > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > because you are subscribed > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > to the Google Groups > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > To unsubscribe from this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > group and stop receiving > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > emails from it, send an > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > To view this discussion on > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > https://groups.google.com/d/msgid/votca/CAFwyQHwpcxE%3D%3DZK%3D2Udw9fSFpn3d2rkCk1COVSpY5MaDQ_TpCw%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> You received this message > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> because you are subscribed > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> to the Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> To unsubscribe from this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> group and stop receiving > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> emails from it, send an > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> To view this discussion on > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e7T7i1nF%3DJj_O4aPEJh6JmEomSn_mLn2kRXW9Q_N7fq%2Bg%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > You received this message > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > because you are subscribed to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > the Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > To unsubscribe from this > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > group and stop receiving > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > emails from it, send an email > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > To view this discussion on > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > https://groups.google.com/d/msgid/votca/CAFwyQHzzXw%2ByX-ggrOJpXS7p1y0NoWpYrT658Bky%2B9_UW3Kneg%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> You received this message > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> because you are subscribed to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> the Google Groups "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> To unsubscribe from this group > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> and stop receiving emails from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> it, send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> To view this discussion on the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e5bXjZrLsJQUBTRAE3T%2BMs4Unrk3SzCzUp_ZZYCHXXnCA%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > You received this message > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > because you are subscribed to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > the Google Groups "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > To unsubscribe from this group > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > and stop receiving emails from > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > it, send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > To view this discussion on the > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > https://groups.google.com/d/msgid/votca/CAFwyQHy91W4YdUGKiYrispvdjrfSQhSFHKrWMubs4X8uDGexTQ%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> You received this message because > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> you are subscribed to the Google > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Groups "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> To unsubscribe from this group and > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> stop receiving emails from it, > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> To view this discussion on the web > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> https://groups.google.com/d/msgid/votca/CAHG27e7KT6hGWYuOTO%3DwVTkgpBG9DWQWes7FQ8DmB%3DexmZ0x0g%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > You received this message because > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > you are subscribed to the Google > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > Groups "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > To unsubscribe from this group and > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > stop receiving emails from it, send > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > To view this discussion on the web > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > https://groups.google.com/d/msgid/votca/CAFwyQHzq6TrBChPWMEdpKKid8CoLLbb555weSia_SHzx4tX%3D5A%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> You received this message because you > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> are subscribed to the Google Groups > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> To unsubscribe from this group and > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> stop receiving emails from it, send > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> To view this discussion on the web > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> https://groups.google.com/d/msgid/votca/CAHG27e7mfQb%2BC5Cfq2RtFtzZiNDHXNeAR8rFqzYq%2BbAg1SGjqw%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > You received this message because you > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > are subscribed to the Google Groups > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > To unsubscribe from this group and > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > stop receiving emails from it, send an > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > To view this discussion on the web > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > https://groups.google.com/d/msgid/votca/CAFwyQHy4vWM9Ceaw5scKKeY-fJd0kMBPYziKsLw6qarkNS%3DR9w%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> You received this message because you > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> are subscribed to the Google Groups > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> "votca" group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> To unsubscribe from this group and stop > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> receiving emails from it, send an email > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> to [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> To view this discussion on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> https://groups.google.com/d/msgid/votca/CAHG27e4dei82q8VEfajeWidKeRE4m%2BC0h9haLw6j_7qdQ60ixQ%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> You received this message because you are > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> subscribed to the Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> To unsubscribe from this group and stop > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> receiving emails from it, send an email > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> to [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> To view this discussion on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>>> https://groups.google.com/d/msgid/votca/CAFwyQHyvibXKzOp4e4ig-Lv331HkdZ2X9Titsjvt_ooMiqrQPg%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>>>> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>>> You received this message because you are > >> > > >>>>>>>> >>>> >>>>>> >>>>>> subscribed to the Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>>> group. > >> > > >>>>>>>> >>>> >>>>>> >>>>>> To unsubscribe from this group and stop > >> > > >>>>>>>> >>>> >>>>>> >>>>>> receiving emails from it, send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>>> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>>> To view this discussion on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>>> https://groups.google.com/d/msgid/votca/CAHG27e7MxFV6fc2WDU0%3D8%2BL%3D%2B4mgaZr4LZ6APYdEqYmtsmmJpA%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>>> > >> > > >>>>>>>> >>>> >>>>>> >>>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>>> You received this message because you are > >> > > >>>>>>>> >>>> >>>>>> >>>>> subscribed to the Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>>> group. > >> > > >>>>>>>> >>>> >>>>>> >>>>> To unsubscribe from this group and stop > >> > > >>>>>>>> >>>> >>>>>> >>>>> receiving emails from it, send an email to > >> > > >>>>>>>> >>>> >>>>>> >>>>> [email protected]. > >> > > >>>>>>>> >>>> >>>>>> >>>>> To view this discussion on the web visit > >> > > >>>>>>>> >>>> >>>>>> >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHym1V1DDWnoqELvtNPbFE%3D%2B7KSTE-RCKM2aVArgF5YdRw%40mail.gmail.com. > >> > > >>>>>>>> >>>> >>>>>> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>> Christoph Junghans > >> > > >>>>>>>> >>>> >>>>>> >>>> Web: http://www.compphys.de > >> > > >>>>>>>> >>>> >>>>>> >>>> > >> > > >>>>>>>> >>>> >>>>>> >>>> -- > >> > > >>>>>>>> >>>> >>>>>> >>>> Join us on Slack: > >> > > >>>>>>>> >>>> >>>>>> >>>> https://join.slack.com/t/votca/signup > >> > > >>>>>>>> >>>> >>>>>> >>>> --- > >> > > >>>>>>>> >>>> >>>>>> >>>> You received this message because you are > >> > > >>>>>>>> >>>> >>>>>> >>>> subscribed to the Google Groups "votca" > >> > > >>>>>>>> >>>> >>>>>> >>>> group. > >> > > >>>>>>>> >>>> >>>>>> >>>> To unsubscribe > >> > > >> > >> > > >> -- > >> > > >> Join us on Slack: https://join.slack.com/t/votca/signup > >> > > >> --- > >> > > >> You received this message because you are subscribed to the Google > >> > > >> Groups "votca" group. > >> > > >> To unsubscribe from this group and stop receiving emails from it, > >> > > >> send an email to [email protected]. > >> > > >> To view this discussion on the web visit > >> > > >> https://groups.google.com/d/msgid/votca/CAHG27e4TDga2pQ-0tt17BQErUq1W9rBaKMRPT7VpcUOL-2HzRw%40mail.gmail.com. > >> > > > > >> > > > -- > >> > > > Join us on Slack: https://join.slack.com/t/votca/signup > >> > > > --- > >> > > > You received this message because you are subscribed to the Google > >> > > > Groups "votca" group. > >> > > > To unsubscribe from this group and stop receiving emails from it, > >> > > > send an email to [email protected]. > >> > > > To view this discussion on the web visit > >> > > > https://groups.google.com/d/msgid/votca/CAFwyQHzYi_tVpGiuZFaZO%3DV0M9gKF6HnCDZ74saZRESvxMV73A%40mail.gmail.com. > >> > > > >> > > > >> > > > >> > > -- > >> > > Christoph Junghans > >> > > Web: http://www.compphys.de > >> > > >> > > >> > > >> > -- > >> > Christoph Junghans > >> > Web: http://www.compphys.de > >> > >> > >> > >> -- > >> Christoph Junghans > >> Web: http://www.compphys.de > >> > >> -- > >> Join us on Slack: https://join.slack.com/t/votca/signup > >> --- > >> You received this message because you are subscribed to the Google Groups > >> "votca" group. > >> To unsubscribe from this group and stop receiving emails from it, send an > >> email to [email protected]. > >> To view this discussion on the web visit > >> https://groups.google.com/d/msgid/votca/CAHG27e7PgHx_Yh-g3Bh8gf1pK8qTmfNAVisQjASwGV2fPR2-5w%40mail.gmail.com. > > > > -- > > Join us on Slack: https://join.slack.com/t/votca/signup > > --- > > You received this message because you are subscribed to the Google Groups > > "votca" group. > > To unsubscribe from this group and stop receiving emails from it, send an > > email to [email protected]. > > To view this discussion on the web visit > > https://groups.google.com/d/msgid/votca/CAFwyQHwwbXp-KScHAESR-tf7k3dyOAxw6qv%2BUj_mzUtDmceEDw%40mail.gmail.com. > > > > -- > Christoph Junghans > Web: http://www.compphys.de -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4necacCNVheB%2BO59Dk4aiCZJfxHCooUhEJdcDOXhPtLQ%40mail.gmail.com.
